Molecular dynamic simulations for biopolymers with biomedical applications

R Garduño-Juárez, DO Tovar-Anaya, JM Perez-Aguilar… - Polymers, 2024 - mdpi.com
Computational modeling (CM) is a versatile scientific methodology used to examine the
properties and behavior of complex systems, such as polymeric materials for biomedical …

π–Cation interactions in molecular recognition: perspectives on pharmaceuticals and pesticides

Z Liang, QX Li - Journal of agricultural and food chemistry, 2018 - ACS Publications
The π–cation interaction that differs from the cation− π interaction is a valuable concept in
molecular design of pharmaceuticals and pesticides. In this Perspective we present an up-to …

Temperature Tunable Synthesis of Tetrahydro-4H-pyrrolo[3,2-c]quinolin-4-ones and Dihydro-1H-benzo[b]azepines from 2-Aminobenzonitriles and Donor–Acceptor …

B Porashar, S Biswas, AK Sahu, A Chutia… - Organic …, 2022 - ACS Publications
Tetrahydro-4 H-pyrrolo [3, 2-c] quinolin-4-ones and dihydro-1 H-benzo [b] azepines are
efficiently synthesized from 2-aminobenzonitriles and donor–acceptor cyclopropanes …

Deciphering the GPER/GPR30-agonist and antagonists interactions using molecular modeling studies, molecular dynamics, and docking simulations

D Méndez-Luna, M Martínez-Archundia… - Journal of …, 2015 - Taylor & Francis
The G-protein coupled estrogen receptor 1 GPER/GPR30 is a transmembrane seven-helix
(7TM) receptor involved in the growth and proliferation of breast cancer. Due to the absence …

The Synthesis of 5-Amino-dihydrobenzo[b]oxepines and 5-Amino-dihydrobenzo[b]azepines via Ichikawa Rearrangement and Ring-Closing Metathesis

M Chwastek, M Pieczykolan… - The Journal of organic …, 2016 - ACS Publications
The combination of Ichikawa's rearrangement and a ring-closing metathesis reaction of allyl
carbamates is presented as a method for the preparation of 5-amino-substituted 2, 5-dihydro …

[HTML][HTML] Studying the collective motions of the adenosine A2A receptor as a result of ligand binding using principal component analysis

M Martínez-Archundia, J Correa-Basurto… - Journal of …, 2019 - Taylor & Francis
Adenosine receptors (ARs) belong to family A of GPCRs that are involved in many diseases,
including cerebral and cardiac ischemic diseases, immune and inflammatory disorders, etc …

Liver cirrhosis reversion is improved in hamsters with a neurointermediate pituitary lobectomy

A Quintanar-Stephano, J Ventura-Juárez… - Experimental and …, 2017 - Elsevier
Regulating mechanisms of fibrosis is an important goal in the treatment of fibrosis and liver
cirrhosis. The role of arginine vasopressin (AVP) in promoting fibrosis in several organs has …

Antiviral heterocyclic compounds

A Szymaniak, K McGrath, J Yu, T Mann… - US Patent …, 2022 - Google Patents
US11505558B1 - Antiviral heterocyclic compounds - Google Patents US11505558B1 - Antiviral
heterocyclic compounds - Google Patents Antiviral heterocyclic compounds Download PDF …

Application of docking methodologies in QSAR-based studies

O Deeb, H Martínez-Pachecho… - Applied Case Studies …, 2016 - igi-global.com
The computational strategies permeate all aspects of drug discovery such as virtual
screening techniques. Virtual screening can be classified into ligand based and structure …

Arginine vasopressin: an immunoregulatory hormone

A Quintanar-Stephano, A Organista-Esparza… - Insights to neuroimmune …, 2016 - Elsevier
Arginine vasopressin (AVP) has been recently recognized as an immunoregulatory
hormone. Here we summarize the most representative experiments and discuss results …